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- ChemComp-6WR: (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6WR
NameName: (1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol

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Chemical information

Composition
Formula: C15H17ClO2 / Number of atoms: 35 / Formula weight: 264.747 / Formal charge: 0
Others

5krl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6WR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KRL
History
Create componentJul 11, 2016
Initial releaseJan 18, 2017
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385O[CH]1CC[CH]2CC(=CC[CH]12)c3ccc(O)cc3Cl
OpenEye OEToolkits 2.0.5c1cc(c(cc1O)Cl)C2=CCC3C(C2)CCC3O

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CC[C@@H]2CC(=CC[C@H]12)c3ccc(O)cc3Cl
OpenEye OEToolkits 2.0.5c1cc(c(cc1O)Cl)C2=CC[C@H]3[C@@H](C2)CC[C@@H]3O

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InChI

InChI 1.03InChI=1S/C15H17ClO2/c16-14-8-11(17)3-5-12(14)9-1-4-13-10(7-9)2-6-15(13)18/h1,3,5,8,10,13,15,17-18H,2,4,6-7H2/t10-,13+,15+/m1/s1

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InChIKey

InChI 1.03QQVIWGFCZXIXCJ-DGFSRKRXSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(1~{S},3~{a}~{R},7~{a}~{S})-5-(2-chloranyl-4-oxidanyl-phenyl)-2,3,3~{a},4,7,7~{a}-hexahydro-1~{H}-inden-1-ol

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PDB entries

Showing all 1 items

PDB-5krl:
Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the A-CD ring estrogen, (1S,7aS)-5-(2-chloro-4-hydroxyphenyl)-7a-methyl-2,3,3a,4,7,7a-hexahydro-1H-inden-1-ol

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